97339
  -OEChem-09261918013D

 22 24  0     0  0  0  0  0  0999 V2000
    1.4137    0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.7788    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -1.4113    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -0.6750   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.8768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.0977   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -1.4839   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.2030    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.1643   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    0.7430   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    0.1718    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.5269   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    2.9791    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.2368    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.3806    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    0.1210   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    1.3811   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -1.9590   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.4065    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HAADZFBBHXCGLW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NN=C2N1N=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3

> <INCHI_KEY>
HAADZFBBHXCGLW-UHFFFAOYSA-N

> <FORMULA>
C10H8N4

> <MOLECULAR_WEIGHT>
184.202

> <EXACT_MASS>
184.074896274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00900785859909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.8050624479999997

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.370324519485116

> <JCHEM_POLAR_SURFACE_AREA>
43.08

> <JCHEM_REFRACTIVITY>
64.8807

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$